乌头属植物的肾毒性?基于新型质谱扫描策略和计算机虚拟筛选的研究。

IF 3 3区 生物学 Q2 BIOCHEMICAL RESEARCH METHODS
Phytochemical Analysis Pub Date : 2024-08-01 Epub Date: 2024-06-05 DOI:10.1002/pca.3372
Yihui Yin, Kai Zhang, Yunpeng Qi, Siyuan Li, Yixuan Sun, Min Luo, Jiali Fan, Bo Zhu, Zhiying Yu, Jie Yang, Fei Li, Wenjuan Xu, Ling Dong
{"title":"乌头属植物的肾毒性?基于新型质谱扫描策略和计算机虚拟筛选的研究。","authors":"Yihui Yin, Kai Zhang, Yunpeng Qi, Siyuan Li, Yixuan Sun, Min Luo, Jiali Fan, Bo Zhu, Zhiying Yu, Jie Yang, Fei Li, Wenjuan Xu, Ling Dong","doi":"10.1002/pca.3372","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>Radix Aconiti Lateralis (Fuzi), a mono-herbal preparation of Aconitum herbs in the genus Aconitum, is commonly used in traditional Chinese medicine (TCM) to treat critical illnesses. The curative effect of Fuzi is remarkable. However, the toxic effects of Fuzi are still a key clinical focus, and the substances inducing nephrotoxicity are still unclear. Therefore, this study proposes a research model combining \"in vitro and in vivo component mining-virtual multi-target screening-active component prediction-literature verification\" to screen potential nephrotoxic substances rapidly.</p><p><strong>Method: </strong>The UHPLC-Q-Exactive-Orbitrap MS analysis method was used for the correlation analysis of Fuzi's in vitro-in vivo chemical substance groups. On this basis, the key targets of nephrotoxicity were screened by combining online disease databases and a protein-protein interaction (PPI) network. The computer screening technique was used to verify the binding mode and affinity of Fuzi's components with nephrotoxic targets. Finally, the potential material basis of Fuzi-induced nephrotoxicity was screened.</p><p><strong>Results: </strong>Eighty-one Fuzi components were identified. Among them, 35 components were absorbed into the blood. Based on the network biology method, 21 important chemical components and three potential key targets were screened. Computer virtual screening revealed that mesaconine, benzoylaconine, aconitine, deoxyaconitine, hypaconitine, benzoylhypaconine, benzoylmesaconine, and hypaconitine may be potential nephrotoxic substances of Fuzi.</p><p><strong>Conclusions: </strong>Fuzi may interact with multiple components and targets in the process of inducing nephrotoxicity. In the future, experiments can be designed to explore further. This study provides a reference for screening Fuzi nephrotoxic components and has certain significance for the safe use of Fuzi.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1399-1417"},"PeriodicalIF":3.0000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Renal toxicity of Aconitum plants? A study based on a new mass spectrometry scanning strategy and computer virtual screening.\",\"authors\":\"Yihui Yin, Kai Zhang, Yunpeng Qi, Siyuan Li, Yixuan Sun, Min Luo, Jiali Fan, Bo Zhu, Zhiying Yu, Jie Yang, Fei Li, Wenjuan Xu, Ling Dong\",\"doi\":\"10.1002/pca.3372\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background: </strong>Radix Aconiti Lateralis (Fuzi), a mono-herbal preparation of Aconitum herbs in the genus Aconitum, is commonly used in traditional Chinese medicine (TCM) to treat critical illnesses. The curative effect of Fuzi is remarkable. However, the toxic effects of Fuzi are still a key clinical focus, and the substances inducing nephrotoxicity are still unclear. Therefore, this study proposes a research model combining \\\"in vitro and in vivo component mining-virtual multi-target screening-active component prediction-literature verification\\\" to screen potential nephrotoxic substances rapidly.</p><p><strong>Method: </strong>The UHPLC-Q-Exactive-Orbitrap MS analysis method was used for the correlation analysis of Fuzi's in vitro-in vivo chemical substance groups. On this basis, the key targets of nephrotoxicity were screened by combining online disease databases and a protein-protein interaction (PPI) network. The computer screening technique was used to verify the binding mode and affinity of Fuzi's components with nephrotoxic targets. Finally, the potential material basis of Fuzi-induced nephrotoxicity was screened.</p><p><strong>Results: </strong>Eighty-one Fuzi components were identified. Among them, 35 components were absorbed into the blood. Based on the network biology method, 21 important chemical components and three potential key targets were screened. Computer virtual screening revealed that mesaconine, benzoylaconine, aconitine, deoxyaconitine, hypaconitine, benzoylhypaconine, benzoylmesaconine, and hypaconitine may be potential nephrotoxic substances of Fuzi.</p><p><strong>Conclusions: </strong>Fuzi may interact with multiple components and targets in the process of inducing nephrotoxicity. In the future, experiments can be designed to explore further. This study provides a reference for screening Fuzi nephrotoxic components and has certain significance for the safe use of Fuzi.</p>\",\"PeriodicalId\":20095,\"journal\":{\"name\":\"Phytochemical Analysis\",\"volume\":\" \",\"pages\":\"1399-1417\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Phytochemical Analysis\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://doi.org/10.1002/pca.3372\",\"RegionNum\":3,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/6/5 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Phytochemical Analysis","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1002/pca.3372","RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/6/5 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0

摘要

背景:附子是乌头科植物乌头的单味中药制剂,是传统中医治疗危重病的常用药。附子的疗效显著。然而,附子的毒性作用仍是临床关注的重点,其诱导肾毒性的物质尚不明确。因此,本研究提出了 "体内外成分挖掘-虚拟多靶点筛选-活性成分预测-文献验证 "相结合的研究模式,以快速筛选潜在的肾毒性物质:方法:采用UHPLC-Q-Exactive-Orbitrap MS分析方法对夫子体内外化学物质组进行关联分析。在此基础上,结合在线疾病数据库和蛋白质-蛋白质相互作用(PPI)网络,筛选出肾毒性的关键靶点。利用计算机筛选技术,验证了福齐成分与肾毒性靶点的结合方式和亲和力。最后,还筛选了 Fuzi 诱导肾毒性的潜在物质基础:结果:共鉴定出 81 种夫子成分。结果:共鉴定出 81 种 "夫子 "成分,其中 35 种成分被吸收入血。基于网络生物学方法,筛选出 21 种重要化学成分和 3 个潜在关键靶点。计算机虚拟筛选发现,中乌头碱、苯甲酰乌头碱、乌头碱、脱氧乌头碱、次乌头碱、苯甲酰次乌头碱、苯甲酰中乌头碱和次乌头碱可能是夫子潜在的肾毒性物质:结论:夫子在诱导肾毒性的过程中可能与多种成分和靶点相互作用。结论:夫子在诱导肾毒性的过程中可能与多种成分和靶点相互作用,今后可设计实验进一步探讨。本研究为筛选附子肾毒性成分提供了参考,对附子的安全使用具有一定意义。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Renal toxicity of Aconitum plants? A study based on a new mass spectrometry scanning strategy and computer virtual screening.

Background: Radix Aconiti Lateralis (Fuzi), a mono-herbal preparation of Aconitum herbs in the genus Aconitum, is commonly used in traditional Chinese medicine (TCM) to treat critical illnesses. The curative effect of Fuzi is remarkable. However, the toxic effects of Fuzi are still a key clinical focus, and the substances inducing nephrotoxicity are still unclear. Therefore, this study proposes a research model combining "in vitro and in vivo component mining-virtual multi-target screening-active component prediction-literature verification" to screen potential nephrotoxic substances rapidly.

Method: The UHPLC-Q-Exactive-Orbitrap MS analysis method was used for the correlation analysis of Fuzi's in vitro-in vivo chemical substance groups. On this basis, the key targets of nephrotoxicity were screened by combining online disease databases and a protein-protein interaction (PPI) network. The computer screening technique was used to verify the binding mode and affinity of Fuzi's components with nephrotoxic targets. Finally, the potential material basis of Fuzi-induced nephrotoxicity was screened.

Results: Eighty-one Fuzi components were identified. Among them, 35 components were absorbed into the blood. Based on the network biology method, 21 important chemical components and three potential key targets were screened. Computer virtual screening revealed that mesaconine, benzoylaconine, aconitine, deoxyaconitine, hypaconitine, benzoylhypaconine, benzoylmesaconine, and hypaconitine may be potential nephrotoxic substances of Fuzi.

Conclusions: Fuzi may interact with multiple components and targets in the process of inducing nephrotoxicity. In the future, experiments can be designed to explore further. This study provides a reference for screening Fuzi nephrotoxic components and has certain significance for the safe use of Fuzi.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Phytochemical Analysis
Phytochemical Analysis 生物-分析化学
CiteScore
6.00
自引率
6.10%
发文量
88
审稿时长
1.7 months
期刊介绍: Phytochemical Analysis is devoted to the publication of original articles concerning the development, improvement, validation and/or extension of application of analytical methodology in the plant sciences. The spectrum of coverage is broad, encompassing methods and techniques relevant to the detection (including bio-screening), extraction, separation, purification, identification and quantification of compounds in plant biochemistry, plant cellular and molecular biology, plant biotechnology, the food sciences, agriculture and horticulture. The Journal publishes papers describing significant novelty in the analysis of whole plants (including algae), plant cells, tissues and organs, plant-derived extracts and plant products (including those which have been partially or completely refined for use in the food, agrochemical, pharmaceutical and related industries). All forms of physical, chemical, biochemical, spectroscopic, radiometric, electrometric, chromatographic, metabolomic and chemometric investigations of plant products (monomeric species as well as polymeric molecules such as nucleic acids, proteins, lipids and carbohydrates) are included within the remit of the Journal. Papers dealing with novel methods relating to areas such as data handling/ data mining in plant sciences will also be welcomed.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信